2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol

C28H31FN4O — CID 134257705

IUPAC2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol
SMILESCC(C)n1ncc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc21
InChIInChI=1S/C28H31FN4O/c1-17(2)33-24-11-10-20(12-21(24)14-31-33)18-6-8-19(9-7-18)27(34)13-25-28-22(4-3-5-23(28)29)26-15-30-16-32(25)26/h3-5,10-12,14-19,25,27,34H,6-9,13H2,1-2H3
InChIKeyTUOBKWUKGQVGHP-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.25
Rot. Bonds5

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol (PubChem CID 134257705) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol.

Molecular Properties

Compound Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol
PubChem CID134257705
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol
SMILESCC(C)n1ncc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc21
InChIInChI=1S/C28H31FN4O/c1-17(2)33-24-11-10-20(12-21(24)14-31-33)18-6-8-19(9-7-18)27(34)13-25-28-22(4-3-5-23(28)29)26-15-30-16-32(25)26/h3-5,10-12,14-19,25,27,34H,6-9,13H2,1-2H3
InChIKeyTUOBKWUKGQVGHP-UHFFFAOYSA-N
XLogP6.25
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol?
The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol (CID 134257705) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol.
What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol?
The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol is CC(C)n1ncc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc21.
What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol?
The InChIKey is TUOBKWUKGQVGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-17(2)33-24-11-10-20(12-21(24)14-31-33)18-6-8-19(9-7-18)27(34)13-25-28-22(4-3-5-23(28)29)26-15-30-16-32(25)26/h3-5,10-12,14-19,25,27,34H,6-9,13H2,1-2H3.
What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol?
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol has a molecular weight of 458.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(1-propan-2-ylindazol-5-yl)cyclohexyl]ethanol is sourced from PubChem (CID 134257705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).